3-(4-fluorophenyl)-1H-pyrazole-5-carboxylic acid

• ChemBase ID: 30428
• Molecular Formular: C10H7FN2O2
• Molecular Mass: 206.1731832
• Monoisotopic Mass: 206.04915569
• SMILES: c1(cc(n[nH]1)c1ccc(cc1)F)C(=O)O
• Canonical SMILES: Fc1ccc(cc1)c1n[nH]c(c1)C(=O)O
• InChI: InChI=1S/C10H7FN2O2/c11-7-3-1-6(2-4-7)8-5-9(10(14)15)13-12-8/h1-5H,(H,12,13)(H,14,15)
• InChIKey: FDNYHBASQZFVBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-fluorophenyl)-1H-pyrazole-5-carboxylic acid; 5-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(4-fluorophenyl)-2H-pyrazole-3-carboxylic acid; 5-(4-fluorophenyl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 3-(4-Fluorophenyl)-1H-pyrazole-5-carboxylic acid; 3-(4-Fluorophenyl)-1H-pyrazole-5-carboxylic acid; 5-(4-Fluoro-phenyl)-2H-pyrazole-3-carboxylic acid; 5-(4-Fluorophenyl)-1H-pyrazole-3-carboxylic acid; 3-(4-氟苯基)-1H-吡唑-5-甲酸

Database IDs

• CAS Number: 881189-65-7; 890006-82-3; 870704-22-6
• MDL Number: MFCD04073723; MFCD03420242
• PubChem SID: 160993735; 24882574
• PubChem CID: 940540

CALCULATED PROPERTIES

• Acid pKa: 3.4912276
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.02590872
• LogD (pH = 7.4): -1.3484596
• Log P: 2.0307915
• Molar Refractivity: 51.8597 cm^3
• Polarizability: 20.103085 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226-230 °C(lit.); 228 - 230°C
• Partition Coefficient: 2.251
• Hydrophobicity(logP): 2.796

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H319
• GHS Precautionary statements: P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C10H7FN2O2

DETAILS

Sigma Aldrich - 633712

Packaging
1 g in glass bottle